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On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation
arXiv - CS - Numerical Analysis Pub Date : 2021-03-04 , DOI: arxiv-2103.02824 Guanghui Hu, Hehu Xie, Fei Xu
arXiv - CS - Numerical Analysis Pub Date : 2021-03-04 , DOI: arxiv-2103.02824 Guanghui Hu, Hehu Xie, Fei Xu
Based on the numerical method proposed in [G. Hu, X. Xie, F. Xu, J. Comput.
Phys., 355 (2018), 436-449.] for Kohn-Sham equation, further improvement on the
efficiency is obtained in this paper by i). designing a numerical method with
the strategy of separately handling the nonlinear Hartree potential and
exchange-correlation potential, and ii).parallelizing the algorithm in an
eigenpairwise approach. The feasibility of two approaches are analyzed in
detail, and the new algorithm is described completely. Compared with previous
results, a significant improvement of numerical efficiency can be observed from
plenty of numerical experiments, which make the new method more suitable for
the practical problems.
中文翻译:
关于Kohn-Sham方程的多级校正自适应有限元方法的加速
基于[G. Hu X.Xie,F.Xu,J.Comput。Phys。,355(2018),436-449。]用于Kohn-Sham方程,通过i)在本文中获得了效率的进一步提高。设计了一种数值方法,其策略是分别处理非线性Hartree势和交换相关势,并且ii)。以特征对方法并行化该算法。详细分析了两种方法的可行性,并对新算法进行了完整描述。与以前的结果相比,通过大量的数值实验可以观察到数值效率的显着提高,这使得该新方法更适合于实际问题。
更新日期:2021-03-05
中文翻译:
关于Kohn-Sham方程的多级校正自适应有限元方法的加速
基于[G. Hu X.Xie,F.Xu,J.Comput。Phys。,355(2018),436-449。]用于Kohn-Sham方程,通过i)在本文中获得了效率的进一步提高。设计了一种数值方法,其策略是分别处理非线性Hartree势和交换相关势,并且ii)。以特征对方法并行化该算法。详细分析了两种方法的可行性,并对新算法进行了完整描述。与以前的结果相比,通过大量的数值实验可以观察到数值效率的显着提高,这使得该新方法更适合于实际问题。